tert-butyl N-[2-[[1-(ethylamino)-1-oxopropan-2-yl]amino]ethyl]carbamate

C12H25N3O3 — CID 112688735

IUPACtert-butyl N-[2-[[1-(ethylamino)-1-oxopropan-2-yl]amino]ethyl]carbamate
SMILESCCNC(=O)C(C)NCCNC(=O)OC(C)(C)C
InChIInChI=1S/C12H25N3O3/c1-6-13-10(16)9(2)14-7-8-15-11(17)18-12(3,4)5/h9,14H,6-8H2,1-5H3,(H,13,16)(H,15,17)
InChIKeyYOXVBGHKYYNXMI-UHFFFAOYSA-N
MW259.35 g/mol
LogP0.63
Rot. Bonds6

About tert-butyl N-[2-[[1-(ethylamino)-1-oxopropan-2-yl]amino]ethyl]carbamate

tert-butyl N-[2-[[1-(ethylamino)-1-oxopropan-2-yl]amino]ethyl]carbamate (PubChem CID 112688735) has the molecular formula C12H25N3O3 and a molecular weight of 259.35 g/mol. Its IUPAC name is tert-butyl N-[2-[[1-(ethylamino)-1-oxopropan-2-yl]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[1-(ethylamino)-1-oxopropan-2-yl]amino]ethyl]carbamate
PubChem CID112688735
Molecular FormulaC12H25N3O3
Molecular Weight259.35 g/mol
Exact Mass259.19
IUPAC Nametert-butyl N-[2-[[1-(ethylamino)-1-oxopropan-2-yl]amino]ethyl]carbamate
SMILESCCNC(=O)C(C)NCCNC(=O)OC(C)(C)C
InChIInChI=1S/C12H25N3O3/c1-6-13-10(16)9(2)14-7-8-15-11(17)18-12(3,4)5/h9,14H,6-8H2,1-5H3,(H,13,16)(H,15,17)
InChIKeyYOXVBGHKYYNXMI-UHFFFAOYSA-N
XLogP0.63
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 50.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-[[1-oxo-1-(propylamino)propan-2-yl]amino]ethyl]carbamate
CID 112688734
methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]propanoate
CID 22737584
tert-butyl N-[2-(propan-2-ylamino)ethyl]carbamate
CID 16743802
tert-butyl N-[2-[[(2R)-2-hydroxypropanoyl]amino]ethyl]carbamate
CID 134128297
tert-butyl N-[2-(2-methylpentan-3-ylamino)ethyl]carbamate
CID 112688813
tert-butyl N-[2-[[(2R)-1-hydroxypropan-2-yl]amino]ethyl]carbamate
CID 114985484
tert-butyl N-ethylcarbamate;hydroxylamine
CID 21286916
tert-butyl N-[2-[1,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-ylamino]ethyl]carbamate
CID 131048509
tert-butyl N-[4-methyl-3,3-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pentyl]carbamate
CID 155196466
tert-butyl N-[(2S)-2-(ethylamino)propyl]carbamate
CID 59438683
tert-butyl N-[1-(ethylamino)-3-methyl-1-oxobutan-2-yl]carbamate;ethane
CID 143423917
2-[[3-(tert-butylamino)-3-oxopropyl]amino]-N-ethylpropanamide
CID 113409920

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[1-(ethylamino)-1-oxopropan-2-yl]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[1-(ethylamino)-1-oxopropan-2-yl]amino]ethyl]carbamate (CID 112688735) is tert-butyl N-[2-[[1-(ethylamino)-1-oxopropan-2-yl]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[1-(ethylamino)-1-oxopropan-2-yl]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[1-(ethylamino)-1-oxopropan-2-yl]amino]ethyl]carbamate is CCNC(=O)C(C)NCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[[1-(ethylamino)-1-oxopropan-2-yl]amino]ethyl]carbamate?
The InChIKey is YOXVBGHKYYNXMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3O3/c1-6-13-10(16)9(2)14-7-8-15-11(17)18-12(3,4)5/h9,14H,6-8H2,1-5H3,(H,13,16)(H,15,17).
What are the key properties of tert-butyl N-[2-[[1-(ethylamino)-1-oxopropan-2-yl]amino]ethyl]carbamate?
tert-butyl N-[2-[[1-(ethylamino)-1-oxopropan-2-yl]amino]ethyl]carbamate has a molecular weight of 259.35 g/mol, XLogP of 0.63, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[1-(ethylamino)-1-oxopropan-2-yl]amino]ethyl]carbamate is sourced from PubChem (CID 112688735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).